2-azido-1,3-dibromo-5-butylbenzene

C10H11Br2N3 — CID 151556371

IUPAC2-azido-1,3-dibromo-5-butylbenzene
SMILESCCCCc1cc(Br)c(N=[N+]=[N-])c(Br)c1
InChIInChI=1S/C10H11Br2N3/c1-2-3-4-7-5-8(11)10(14-15-13)9(12)6-7/h5-6H,2-4H2,1H3
InChIKeyQBOHUMHVJRQRMP-UHFFFAOYSA-N
MW333.03 g/mol
LogP5.50
Rot. Bonds4

About 2-azido-1,3-dibromo-5-butylbenzene

2-azido-1,3-dibromo-5-butylbenzene (PubChem CID 151556371) has the molecular formula C10H11Br2N3 and a molecular weight of 333.03 g/mol. Its IUPAC name is 2-azido-1,3-dibromo-5-butylbenzene.

Molecular Properties

Compound Name2-azido-1,3-dibromo-5-butylbenzene
PubChem CID151556371
Molecular FormulaC10H11Br2N3
Molecular Weight333.03 g/mol
Exact Mass330.93
IUPAC Name2-azido-1,3-dibromo-5-butylbenzene
SMILESCCCCc1cc(Br)c(N=[N+]=[N-])c(Br)c1
InChIInChI=1S/C10H11Br2N3/c1-2-3-4-7-5-8(11)10(14-15-13)9(12)6-7/h5-6H,2-4H2,1H3
InChIKeyQBOHUMHVJRQRMP-UHFFFAOYSA-N
XLogP5.50
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.03
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine
CID 168601655
2-azido-1,3-dibromo-5-methylsulfonylbenzene
CID 150972756
2-bromo-5-butyl-1,3-dimethylbenzene
CID 67873453
2-azido-1,3-dibromobenzene
CID 23583922
3,5-dibutylphenol
CID 15936149
2-bromo-4-butyl-1-chlorobenzene
CID 50997862
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-azido-4-butyl-2-nitrobenzene
CID 150606918
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
1,2-dibromo-4-hexylbenzene
CID 54422362
3-butyl-5-propylphenol
CID 69337384
1,3-dibutyl-5-propan-2-ylbenzene
CID 19812391

Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-dibromo-5-butylbenzene?
The IUPAC name of 2-azido-1,3-dibromo-5-butylbenzene (CID 151556371) is 2-azido-1,3-dibromo-5-butylbenzene.
What is the SMILES notation for 2-azido-1,3-dibromo-5-butylbenzene?
The canonical SMILES for 2-azido-1,3-dibromo-5-butylbenzene is CCCCc1cc(Br)c(N=[N+]=[N-])c(Br)c1.
What is the InChIKey of 2-azido-1,3-dibromo-5-butylbenzene?
The InChIKey is QBOHUMHVJRQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3/c1-2-3-4-7-5-8(11)10(14-15-13)9(12)6-7/h5-6H,2-4H2,1H3.
What are the key properties of 2-azido-1,3-dibromo-5-butylbenzene?
2-azido-1,3-dibromo-5-butylbenzene has a molecular weight of 333.03 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-dibromo-5-butylbenzene is sourced from PubChem (CID 151556371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).